Gaussian 09 GINC-KIMIK2029 CBGUSER 000076819 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 166.11909999999995 0 1 AuxInfo=1/0/N:13,10,11,8,9,6,12,7,5,1,3,2,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,13.2/rA:22NNN2N2NC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2;;s1;s1s3s4;s6;s6;s8;s9;s2s3s5;s10s11;s1;s8;s9;s10;s11;s13;s2;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5232.inp" -scrdir="/scratch/" chk=000076819.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000076819 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 2 3 3 4 5 5 5 6 6 8 8 9 9 10 10 11 11 13 6 7 14 4 12 20 7 12 7 12 21 22 8 9 10 15 11 16 13 17 13 18 19 1.4103 1.4084 1.0186 1.3416 1.3601 1.0131 1.3424 1.3128 1.306 1.3493 1.0149 1.0154 1.3949 1.3949 1.3949 1.0871 1.3949 1.0853 1.3948 1.0861 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 6 6 7 4 4 12 7 2 12 12 21 1 1 8 1 1 3 6 6 10 6 6 11 8 8 13 9 9 13 2 2 3 10 10 11 1 1 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 14 14 12 20 20 12 7 21 22 22 8 9 9 3 4 4 10 15 15 11 16 16 13 17 17 13 18 18 3 5 5 11 19 19 132.628 111.644 115.3853 111.2159 119.3924 129.3916 100.5001 99.1469 121.5644 122.6474 115.7882 119.9901 120.0112 119.9987 116.5905 123.94 119.4695 120.0033 120.7556 119.2411 120.002 122.1191 117.8526 119.9989 120.013 119.9882 119.999 120.034 119.9656 109.6675 119.3646 130.9679 119.9981 120.0031 119.9987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 7 7 14 14 6 6 14 14 12 20 4 4 20 20 12 12 7 7 2 2 21 21 22 22 1 1 9 9 1 1 8 8 6 6 15 15 6 6 16 16 8 8 17 17 9 9 18 18 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 6 6 6 6 7 7 7 7 4 4 12 12 12 12 7 7 12 12 7 7 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 8 9 8 9 3 4 3 4 7 7 3 5 3 5 1 4 2 5 1 3 2 3 2 3 10 15 10 15 11 16 11 16 13 17 13 17 13 18 13 18 11 19 11 19 10 19 10 19 -150.0456 29.9038 22.752 -157.2985 -179.9445 0.078 7.4666 -172.5108 0.0089 -179.9947 0.0129 -179.9968 -179.9832 0.0072 -179.9409 0.0376 -0.0273 179.9838 179.9471 -0.0297 179.9856 -0.0264 0.0222 -179.9897 179.9603 0.0332 0.0109 -179.9163 -179.954 1.9489 -0.0046 -178.1017 -0.0155 179.9897 179.9128 -0.082 0.0028 -179.5691 178.18 -1.3919 0.0137 179.9062 -179.9914 -0.099 -0.0074 -179.8999 179.5649 -0.3276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 116 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 24171 LenC2= 4265 LenP2D= 14833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 8.76D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00539 0.01013 0.01587 0.02008 0.02076 0.02147 0.02156 0.02156 0.02156 0.02164 0.02165 0.02185 0.02268 0.02325 0.02362 0.02366 0.02416 0.02491 0.02708 0.14828 0.15840 0.16000 0.16000 0.16001 0.16010 0.16018 0.16034 0.16283 0.21802 0.22018 0.23224 0.23431 0.24016 0.25015 0.25936 0.31784 0.34885 0.35171 0.35262 0.35275 0.35374 0.36658 0.42153 0.42331 0.44125 0.44577 0.45105 0.45164 0.45499 0.46012 0.46438 0.46506 0.46698 0.48841 0.50190 0.53797 0.54793 0.56068 0.62834 0.68617 RFO step: Lambda=-3.49272559D-08. 1 2 0.00049477 0.00000020 0.00000014 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.66564 2.61797 1.92969 2.69240 2.60689 1.91955 2.64799 2.56217 2.58274 2.60139 1.91890 1.91646 2.69191 2.68920 2.66108 2.07473 2.66735 2.06375 2.67547 2.07125 2.67172 2.07195 2.06954 2.25751 2.05305 1.97262 1.93300 2.06207 2.28812 1.80320 1.75356 2.05218 2.14140 2.08961 2.05532 2.14405 2.08381 2.06196 2.20198 2.01925 2.10083 2.08932 2.09303 2.08399 2.08418 2.11502 2.10264 2.08373 2.09682 2.11833 2.07445 2.09041 1.91577 2.18835 2.17907 2.07677 2.10172 2.10470 -3.14134 0.00035 -0.00151 3.14018 3.14040 -0.00111 0.00050 -3.14100 -0.00021 -3.14113 0.00030 -3.14138 3.14110 -0.00057 -3.14140 0.00011 -0.00024 3.14143 3.14156 0.00006 3.14137 -0.00031 -0.00094 3.14056 3.14137 -0.00030 -0.00032 3.14119 -3.14144 0.00035 0.00025 -3.14115 0.00007 -3.14151 -3.14145 0.00016 0.00006 -3.14139 3.14146 0.00000 0.00024 -3.14133 -3.14136 0.00025 -0.00031 3.14126 3.14114 -0.00047 0.00000 0.00001 0.00000 -0.00001 -0.00004 -0.00001 0.00007 -0.00005 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00006 0.00000 0.00011 0.00000 0.00009 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00004 -0.00004 0.00004 0.00000 -0.00004 0.00005 0.00000 -0.00004 -0.00003 0.00007 -0.00007 0.00008 -0.00001 -0.00002 0.00008 -0.00006 0.00001 -0.00002 0.00001 -0.00002 -0.00005 0.00006 0.00000 -0.00002 0.00001 0.00003 -0.00002 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00001 0.00001 0.00019 0.00011 0.00042 0.00035 0.00008 -0.00001 -0.00015 -0.00024 0.00005 -0.00002 -0.00006 -0.00003 0.00002 0.00005 -0.00010 -0.00002 0.00005 0.00002 0.00007 -0.00002 0.00002 0.00005 -0.00001 0.00002 0.00015 0.00023 0.00022 0.00030 -0.00013 -0.00036 -0.00020 -0.00043 -0.00003 -0.00002 -0.00012 -0.00010 0.00001 0.00013 0.00024 0.00037 -0.00016 -0.00005 -0.00018 -0.00007 0.00017 0.00007 0.00005 -0.00006 -0.00003 -0.00001 0.00000 -0.00006 -0.00010 -0.00001 0.00006 -0.00008 -0.00005 0.00003 0.00000 -0.00001 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00004 -0.00001 -0.00002 0.00001 -0.00004 0.00003 0.00005 0.00000 -0.00005 0.00000 -0.00001 -0.00007 0.00003 0.00004 0.00006 -0.00009 0.00003 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00004 0.00005 0.00002 0.00002 -0.00004 -0.00030 -0.00037 0.00055 0.00048 0.00065 0.00054 -0.00017 -0.00027 0.00039 -0.00006 -0.00036 -0.00021 0.00016 0.00032 0.00000 0.00009 0.00017 0.00001 -0.00019 -0.00029 0.00011 0.00030 -0.00002 0.00016 -0.00004 0.00009 0.00003 0.00016 0.00003 0.00005 -0.00004 -0.00002 0.00003 0.00002 -0.00010 -0.00011 -0.00001 -0.00011 -0.00003 -0.00013 -0.00008 -0.00014 -0.00007 -0.00013 0.00007 0.00013 0.00017 0.00023 -0.00001 -0.00001 -0.00001 -0.00004 -0.00003 -0.00001 0.00017 -0.00008 0.00003 0.00004 0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00009 0.00000 -0.00009 0.00005 -0.00001 -0.00011 0.00000 0.00011 -0.00001 -0.00001 0.00002 0.00000 0.00010 -0.00009 0.00000 -0.00002 0.00003 -0.00004 -0.00004 0.00007 -0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00002 -0.00004 0.00000 0.00004 0.00001 0.00002 -0.00003 -0.00012 -0.00026 0.00097 0.00083 0.00072 0.00053 -0.00032 -0.00052 0.00043 -0.00009 -0.00043 -0.00024 0.00018 0.00037 -0.00010 0.00007 0.00022 0.00003 -0.00012 -0.00031 0.00013 0.00035 -0.00003 0.00019 0.00011 0.00032 0.00025 0.00046 -0.00010 -0.00031 -0.00024 -0.00045 0.00000 0.00000 -0.00022 -0.00021 -0.00001 0.00003 0.00021 0.00024 -0.00024 -0.00020 -0.00025 -0.00020 0.00025 0.00020 0.00021 0.00017 2.66563 2.61796 1.92968 2.69236 2.60686 1.91954 2.64816 2.56209 2.58277 2.60143 1.91890 1.91644 2.69192 2.68919 2.66105 2.07472 2.66732 2.06374 2.67546 2.07125 2.67169 2.07195 2.06952 2.25752 2.05305 1.97262 1.93309 2.06207 2.28803 1.80325 1.75355 2.05206 2.14140 2.08972 2.05531 2.14404 2.08383 2.06195 2.20207 2.01916 2.10083 2.08930 2.09306 2.08395 2.08414 2.11509 2.10263 2.08372 2.09684 2.11836 2.07443 2.09039 1.91573 2.18835 2.17911 2.07677 2.10175 2.10467 -3.14146 0.00009 -0.00054 3.14100 3.14112 -0.00058 0.00018 -3.14152 0.00022 -3.14122 -0.00013 3.14157 3.14128 -0.00020 -3.14150 0.00019 -0.00002 3.14146 3.14144 -0.00025 3.14150 0.00004 -0.00097 3.14075 3.14148 0.00002 -0.00007 -3.14153 -3.14154 0.00004 0.00001 3.14159 0.00007 -3.14150 3.14152 -0.00005 0.00006 -3.14137 -3.14152 0.00024 0.00000 -3.14153 3.14157 0.00004 -0.00006 3.14147 3.14136 -0.00030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000013 0.002397 0.000495 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.926418e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 2 3 3 4 5 5 5 6 6 8 8 9 9 10 10 11 11 13 6 7 14 4 12 20 7 12 7 12 21 22 8 9 10 15 11 16 13 17 13 18 19 1.4106 1.3854 1.0211 1.4248 1.3795 1.0158 1.4013 1.3558 1.3667 1.3766 1.0154 1.0141 1.4245 1.4231 1.4082 1.0979 1.4115 1.0921 1.4158 1.0961 1.4138 1.0964 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 6 6 7 4 4 12 7 2 12 12 21 1 1 8 1 1 3 6 6 10 6 6 11 8 8 13 9 9 13 2 2 3 10 10 11 1 1 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 14 14 12 20 20 12 7 21 22 22 8 9 9 3 4 4 10 15 15 11 16 16 13 17 17 13 18 18 3 5 5 11 19 19 129.3459 117.6313 113.0227 110.7527 118.1477 131.0996 103.3158 100.4713 117.5811 122.6933 119.7256 117.7609 122.8453 119.3938 118.1414 126.1641 115.6946 120.3689 119.7094 119.9217 119.4036 119.4145 121.1819 120.4724 119.3887 120.1389 121.3713 118.857 119.7717 109.7656 125.3831 124.8513 118.99 120.4198 120.5902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 7 7 14 14 6 6 14 14 12 20 4 4 20 20 12 12 7 7 2 2 21 21 22 22 1 1 9 9 1 1 8 8 6 6 15 15 6 6 16 16 8 8 17 17 9 9 18 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 6 6 6 6 7 7 7 7 4 4 12 12 12 12 7 7 12 12 7 7 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 8 9 8 9 3 4 3 4 7 7 3 5 3 5 1 4 2 5 1 3 2 3 2 3 10 15 10 15 11 16 11 16 13 17 13 17 13 18 13 18 11 19 11 19 10 19 10 -179.9858 0.0198 -0.0868 179.9188 179.9314 -0.0635 0.0286 -179.9663 -0.012 -179.9733 0.0171 180.0124 179.9719 -0.0328 -179.989 0.0064 -0.0138 179.9909 179.9983 0.0033 179.9874 -0.018 -0.0536 179.9409 179.9871 -0.0174 -0.0183 -180.0228 -179.9912 0.0198 0.0145 180.0255 0.0039 -179.9951 180.0084 0.0093 0.0036 -179.9886 -180.0076 0.0002 0.014 -179.9849 180.0131 0.0142 -0.0179 179.9811 179.9742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11909999999995 AuxInfo=1/0/N:13,10,11,8,9,6,12,7,5,1,3,2,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,13.2/rA:22NNN2N2NC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2;;s1;s1s3s4;s6;s6;s8;s9;s2s3s5;s10s11;s1;s8;s9;s10;s11;s13;s2;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.395687 0.000000 2.340572 2.185233 0.000000 2.396450 1.341620 2.287511 0.000000 4.674701 2.338924 2.422179 3.489309 0.000000 1.410341 4.341505 3.714427 3.093013 5.959189 0.000000 1.408386 2.015579 1.342442 1.305970 3.381420 2.581280 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0.19736 0.47940 1.15908 0.83114 0.83695 0.66840 0.93983 1.01929 1.18616 0.10737 0.21924 0.43395 1.15961 0.83045 0.88141 0.69251 0.90509 1.10839 0.97931 -0.06461 0.31683 0.31651 1.15979 0.83021 0.89367 0.77451 0.86876 1.05009 0.99908 -0.00950 0.17175 0.29577 1.15894 0.83151 0.81294 0.70132 0.95295 1.01365 1.22438 0.16456 0.22978 0.52715 1.17436 0.81409 0.76851 0.27382 0.83460 0.94640 0.81344 -0.09733 -0.16344 0.15201 1.17422 0.81429 0.78634 0.20683 0.86260 0.87906 0.87840 0.01147 0.15886 0.19604 1.17429 0.81411 0.74766 0.52285 0.92191 0.92579 0.80692 0.09363 0.19821 0.25106 1.17430 0.81408 0.75251 0.51301 0.94085 0.91933 0.79072 0.09041 0.11728 0.24197 1.17439 0.81414 0.75688 0.49569 0.92468 0.92612 0.77226 0.06029 0.04644 0.23738 1.17439 0.81410 0.75614 0.51149 0.92123 0.93470 0.76649 -0.02331 0.14839 0.23301 1.17424 0.81427 0.77886 0.15066 0.88675 0.85589 0.86279 -0.01032 0.16168 0.16299 1.17435 0.81418 0.75240 0.50718 0.93438 0.91007 0.79049 0.14628 -0.00451 0.23821 0.49701 0.19511 0.52003 0.24819 0.51589 0.21417 0.52110 0.25207 0.52134 0.25237 0.52105 0.25202 0.49447 0.18371 0.48789 0.17164 0.49294 0.19182 5.1523 -0.7190 -0.3376 5.2132 -41.3070 -67.8800 -80.6585 -7.9349 -1.6149 -0.5817 21.9748 -4.5982 -17.3767 -7.9349 -1.6149 -0.5817 166.2980 -2.8391 0.1701 3.7125 -24.9636 -15.6398 5.2989 -0.6155 -0.6311 11.1762 -2411.3998 -426.3186 -118.9195 -53.6572 4.3001 -29.6940 0.7513 -4.8490 3.8570 -561.6424 -671.6280 -102.0804 18.3862 -10.4175 -5.2673 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11909999999995 AuxInfo=1/0/N:13,10,11,8,9,6,12,7,5,1,3,2,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,13.2/rA:22NNN2N2NC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2;;s1;s1s3s4;s6;s6;s8;s9;s2s3s5;s10s11;s1;s8;s9;s10;s11;s13;s2;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.509539 0.000000 2.390384 2.237494 0.000000 2.453935 1.424757 2.343534 0.000000 4.752237 2.448934 2.422082 3.635315 0.000000 1.410597 4.411787 3.749600 3.086217 6.028057 0.000000 1.385368 2.146083 1.401254 1.366726 3.506244 2.527241 0.000000 2.427109 5.774386 4.792147 4.491606 7.177659 1.424497 3.762250 0.000000 2.488447 4.395996 4.452983 2.971438 6.444087 1.423063 3.063270 2.458493 0.000000 3.724348 6.844737 6.114354 5.474514 8.457096 2.457734 4.974218 1.408185 2.834988 0.000000 3.759250 5.737882 5.852559 4.322758 7.848719 2.447400 4.469878 2.815231 1.411499 2.437952 0.000000 3.472609 1.379506 1.355842 2.307776 1.376597 4.689568 2.162631 5.895239 5.067603 7.135523 6.472917 0.000000 4.255840 6.841716 6.573638 5.418412 8.763566 2.846358 5.272554 2.451445 2.463523 1.415800 1.413814 7.394996 0.000000 1.021149 4.129015 2.463458 3.299885 4.878665 2.090123 2.017060 2.572425 3.386073 3.976653 4.537212 3.756688 4.788903 0.000000 2.642132 6.149906 4.782668 5.006433 7.204531 2.187414 4.023784 1.097901 3.453186 2.175031 3.913131 6.023485 3.444710 2.339514 0.000000 2.734495 3.599996 4.156807 2.222642 5.845122 2.178139 2.775732 3.445972 1.092089 3.927049 2.186598 4.491532 3.456274 3.744061 4.352498 0.000000 4.593741 7.858152 6.957442 6.512908 9.345254 3.446573 5.910896 2.167759 3.931021 1.096060 3.435389 8.056439 2.182693 4.662915 2.493711 5.023061 0.000000 4.647707 6.081234 6.548302 4.727088 8.350584 3.436012 5.147073 3.911646 2.165250 3.433592 1.096428 6.992803 2.177259 5.503392 5.009548 2.506233 4.345443 0.000000 5.350909 7.850690 7.664409 6.426213 9.832359 3.941510 6.352207 3.444336 3.454782 2.184949 2.184975 8.460081 1.095153 5.864968 4.349426 4.361522 2.520642 2.515573 0.000000 4.430798 1.015783 3.232065 2.104093 2.866658 5.190208 3.106196 6.591643 4.945828 7.566073 6.196023 2.185673 7.408444 5.113265 7.052554 4.009786 8.613139 6.374564 8.362772 0.000000 5.016565 3.331439 2.630149 4.354904 1.015439 6.378079 3.936557 7.393880 6.981938 8.736469 8.393212 2.054398 9.190680 4.933864 7.268843 6.503924 9.549118 8.988432 10.277523 3.856621 0.000000 5.577262 2.736644 3.339343 4.102686 1.014144 6.778504 4.257754 8.000369 7.034908 9.231215 8.415003 2.105150 9.426774 5.801291 8.103894 6.318528 10.160864 8.812255 10.472766 2.786339 1.755236 0.000000 3.0417365 0.3640822 0.3251619 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 24171 LenC2= 4247 LenP2D= 14741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 8.43D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -583.008064997301 -583.063201821237 -0.055136823936 -583.201645051808 -0.138443230571 -583.210377913836 -0.008732862029 -583.218378060244 -0.008000146408 -583.218937970324 -0.000559910080 -583.218959243609 -0.000021273285 -583.218962806532 -0.000003562923 -583.218940790853 0.000022015679 -583.218940908156 -0.000000117303 -583.218940954742 -0.000000046586 -583.218941024660 -0.000000069918 -583.218941033490 -0.000000008830 -583.218941033633 -0.000000000143 -583.218941033643 -0.000000000010 -583.218941033652 -0.000000000010 -583.218941034 16 5.815739119315e+02 -2.819807973139e+03 9.249895815609e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.02707208e+00 -2.82865191e-01 -1.32837636e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.001641048 0.014254496 0.000735111 0.052114297 -0.038231783 -0.011611014 0.017774977 0.039963595 0.011375148 -0.041984647 -0.038479068 -0.009424083 0.037402938 0.013573788 0.003430513 0.029914304 -0.010503784 -0.000538899 -0.106359825 0.047893016 0.017534616 -0.005936400 0.015397738 -0.002418500 -0.002151133 -0.022135751 0.005046612 -0.004548254 0.006559614 -0.000076313 -0.000236673 -0.004979997 0.001036842 0.036918572 -0.022239560 -0.007375784 -0.016803869 -0.005688203 -0.002201766 0.011207977 0.002270783 -0.001290306 0.003411523 0.006241619 -0.001788939 0.007928097 0.000491477 -0.001206557 -0.004279315 0.004716172 -0.001710163 -0.000899724 -0.006406656 0.001436105 -0.006484275 -0.001917673 -0.000875312 0.001920032 -0.001706367 -0.000434369 -0.004325147 0.002490571 0.000821953 -0.002942407 -0.001564027 -0.000464893 0.106359825 0.021304198 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -583.247559032681 -583.247574524362 -0.000015491681 -583.247574608754 -0.000000084392 -583.247574652509 -0.000000043755 -583.247574677431 -0.000000024922 -583.247574678405 -0.000000000973 -583.247574678445 -0.000000000041 -583.247574678467 -0.000000000022 -583.247574678465 0.000000000002 -583.247574678 9 5.805114029972e+02 -2.795024499323e+03 9.132654685749e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.064518 -14.034044 -14.026158 -14.012260 -13.986399 -10.013092 -9.980384 -9.941749 -9.895001 -9.894342 -9.891550 -9.886684 -9.882558 -0.982415 -0.876208 -0.858880 -0.807577 -0.756488 -0.735898 -0.663756 -0.661181 -0.588617 -0.575779 -0.546603 -0.537711 -0.512152 -0.484222 -0.477671 -0.440157 -0.428698 -0.415780 -0.414181 -0.376716 -0.371298 -0.360257 -0.347993 -0.307812 -0.303430 -0.290980 -0.280856 -0.267430 -0.238277 -0.220013 -0.212209 -0.196028 -0.161079 -0.024720 -0.021193 0.005113 0.026545 0.044743 0.066774 0.071398 0.090102 0.109189 0.120498 0.124953 0.144389 0.148003 0.156352 0.171527 0.184901 0.189748 0.204816 0.223044 0.236390 0.253717 0.262439 0.267370 0.270608 0.289231 0.291802 0.297284 0.321397 0.327863 0.342294 0.344228 0.352023 0.358480 0.369898 0.377038 0.386667 0.404685 0.405109 0.413550 0.415179 0.431412 0.435555 0.445720 0.452708 0.469555 0.469951 0.486089 0.488519 0.496932 0.522147 0.527506 0.571946 0.593511 0.593656 0.615754 0.638013 0.642163 0.645750 0.649115 0.664060 0.673703 0.717556 0.750007 0.759155 0.785990 0.829182 0.843093 0.864347 0.902788 0.913231 0.929470 0.966965 0.973550 0.976484 1.015488 1.023309 1.054781 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2.337279 2.079121 1.884532 2.171230 1.597373 2.351748 2.358394 2.182898 1.916677 1.674205 3.064757 2.048805 1.941712 3.285736 2.269779 2.027879 2.033247 2.389568 1.854224 2.060203 3.073149 2.058360 2.102815 2.012799 2.973808 2.560867 2.652365 2.453376 2.685895 2.919395 2.851210 3.002687 2.971740 2.904673 2.799797 2.807698 2.710522 2.912147 2.865465 2.632796 2.791758 2.628454 2.758131 2.560176 3.695686 2.702812 3.506896 3.556405 3.341372 3.878148 3.060253 3.927494 57.409992 57.398481 57.400417 57.407655 57.407264 57.391542 57.396370 57.381270 80.082941 80.076196 80.066501 80.066541 80.066311 5.805114029972D+02 PT906.800S 2017-06-10T01:50:57.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 N N N N N C C C C C C C C H H H H H H H H H -0.447718 -0.401415 -0.125500 -0.034138 -0.617192 0.483540 0.031884 -0.456447 -0.354457 -0.208276 -0.236624 0.162194 -0.263030 0.307885 0.231775 0.269947 0.226832 0.226291 0.226930 0.321814 0.340466 0.315240 0.00000 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6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.15902 0.83127 0.81599 0.72924 0.95838 0.98713 1.20509 0.07483 0.18385 0.47248 1.15919 0.83113 0.83465 0.70134 0.91243 0.98946 1.19054 0.15420 0.18988 0.46422 1.15974 0.83040 0.88167 0.73915 0.87484 1.09565 0.96418 -0.02867 0.34151 0.34485 1.16003 0.83003 0.90281 0.82240 0.81031 1.01831 0.99844 0.03032 0.18510 0.34425 1.15898 0.83150 0.81382 0.70961 0.94153 0.99343 1.23891 0.16930 0.20583 0.55482 1.17440 0.81411 0.76604 0.30999 0.82479 0.94261 0.80092 -0.09381 -0.19322 0.19704 1.17434 0.81435 0.78460 0.24602 0.85670 0.85625 0.85211 -0.00488 0.11472 0.21160 1.17433 0.81414 0.74602 0.54345 0.91165 0.91528 0.80232 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9369 -0.4435 0.0368 4.9569 -41.5771 -66.6908 -82.5491 -8.1867 0.4419 -0.6344 22.0286 -3.0851 -18.9435 -8.1867 0.4419 -0.6344 164.8722 0.0462 2.7753 6.8208 -24.5819 2.0905 4.6049 1.3788 0.8960 -0.1344 -2462.4757 -452.2974 -87.7481 -55.1836 -1.4587 -21.8557 4.2435 -10.2669 9.4842 -563.8555 -708.4959 -112.4207 -5.5655 -1.0587 4.5128 0 -583.2475747 3.958E-9 2.34E-5 16.3776995,-2.2937058,-14.0839937,-6.0866248,0.328551,-0.4716689 C01 [X(C8H9N5)] 1.9423137 -0.1744763 0.0144969 @ 0.000000419 -0.000004511 -0.000029086 -0.000009662 0.000055503 -0.000041001 0.000097409 -0.000022673 -0.000005394 0.000019901 -0.000011057 0.000021953 0.000051020 -0.000023053 -0.000004747 -0.000006307 0.000009825 0.000023010 -0.000079625 -0.000042289 -0.000007737 -0.000012968 0.000003213 0.000011045 -0.000008124 -0.000011149 0.000005137 0.000009910 0.000006506 -0.000004546 -0.000007955 0.000030362 -0.000012207 -0.000049850 -0.000006086 0.000031600 0.000011629 0.000001530 -0.000002471 -0.000000303 -0.000002512 0.000024823 0.000006811 -0.000001991 -0.000004683 -0.000002688 0.000007784 -0.000013221 0.000007741 0.000006070 0.000001523 -0.000004965 0.000007183 -0.000010108 0.000006093 0.000007600 0.000006012 -0.000002942 0.000002642 0.000002472 -0.000015212 -0.000003859 0.000009971 -0.000010332 -0.000009039 -0.000002343 166.11909999999995 AuxInfo=1/0/N:13,10,11,8,9,6,12,7,5,1,3,2,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,13.2/rA:22NNN2N2NC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2;;s1;s1s3s4;s6;s6;s8;s9;s2s3s5;s10s11;s1;s8;s9;s10;s11;s13;s2;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000076819 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H9N5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11909999999995 0 1 AuxInfo=1/0/N:13,10,11,8,9,6,12,7,5,1,3,2,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,13.2/rA:22NNN2N2NC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2;;s1;s1s3s4;s6;s6;s8;s9;s2s3s5;s10s11;s1;s8;s9;s10;s11;s13;s2;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23999.inp" -scrdir="/scratch/" chk=000076819-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000076819 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000022 0.004021 0.001091 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.295231e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 718.0000375170 148 348 148 46 46 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11909999999995 AuxInfo=1/0/N:13,10,11,8,9,6,12,7,5,1,3,2,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,13.2/rA:22NNN2N2NC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2;;s1;s1s3s4;s6;s6;s8;s9;s2s3s5;s10s11;s1;s8;s9;s10;s11;s13;s2;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.509539 0.000000 2.390384 2.237493 0.000000 2.453935 1.424757 2.343534 0.000000 4.752237 2.448934 2.422082 3.635315 0.000000 1.410597 4.411786 3.749600 3.086217 6.028057 0.000000 1.385368 2.146083 1.401254 1.366726 3.506245 2.527241 0.000000 2.427109 5.774386 4.792147 4.491605 7.177658 1.424497 3.762249 0.000000 2.488448 4.395996 4.452983 2.971437 6.444087 1.423063 3.063270 2.458493 0.000000 3.724348 6.844737 6.114354 5.474513 8.457095 2.457734 4.974218 1.408185 2.834988 0.000000 3.759250 5.737882 5.852559 4.322758 7.848719 2.447400 4.469878 2.815231 1.411499 2.437952 0.000000 3.472610 1.379505 1.355842 2.307777 1.376596 4.689568 2.162632 5.895239 5.067603 7.135523 6.472918 0.000000 4.255841 6.841716 6.573639 5.418413 8.763566 2.846359 5.272555 2.451445 2.463524 1.415800 1.413814 7.394997 0.000000 1.021149 4.129015 2.463458 3.299886 4.878666 2.090123 2.017060 2.572424 3.386074 3.976652 4.537212 3.756689 4.788904 0.000000 2.642132 6.149905 4.782668 5.006433 7.204531 2.187414 4.023784 1.097901 3.453186 2.175030 3.913131 6.023485 3.444711 2.339514 0.000000 2.734495 3.599996 4.156807 2.222641 5.845122 2.178139 2.775732 3.445973 1.092089 3.927049 2.186599 4.491532 3.456275 3.744062 4.352498 0.000000 4.593741 7.858152 6.957442 6.512907 9.345253 3.446573 5.910896 2.167759 3.931021 1.096061 3.435389 8.056439 2.182693 4.662914 2.493710 5.023061 0.000000 4.647707 6.081235 6.548302 4.727088 8.350585 3.436011 5.147073 3.911646 2.165250 3.433591 1.096427 6.992803 2.177258 5.503392 5.009547 2.506233 4.345443 0.000000 5.350909 7.850690 7.664409 6.426213 9.832359 3.941509 6.352206 3.444335 3.454782 2.184948 2.184975 8.460081 1.095152 5.864968 4.349425 4.361522 2.520642 2.515573 0.000000 4.430799 1.015783 3.232065 2.104094 2.866658 5.190208 3.106196 6.591643 4.945828 7.566073 6.196023 2.185673 7.408444 5.113266 7.052554 4.009786 8.613139 6.374565 8.362772 0.000000 5.016565 3.331438 2.630149 4.354904 1.015438 6.378079 3.936557 7.393879 6.981937 8.736468 8.393212 2.054398 9.190681 4.933864 7.268842 6.503923 9.549117 8.988432 10.277523 3.856620 0.000000 5.577263 2.736644 3.339343 4.102687 1.014145 6.778504 4.257755 8.000369 7.034908 9.231215 8.415004 2.105150 9.426775 5.801292 8.103894 6.318528 10.160864 8.812256 10.472766 2.786339 1.755235 0.000000 C8H9N5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11909999999995 AuxInfo=1/0/N:13,10,11,8,9,6,12,7,5,1,3,2,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,13.2/rA:22NNN2N2NC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2;;s1;s1s3s4;s6;s6;s8;s9;s2s3s5;s10s11;s1;s8;s9;s10;s11;s13;s2;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 3.0417365 0.3640822 0.3251619 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 24171 LenC2= 4247 LenP2D= 14741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 8.43D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -583.047376615510 -583.084415228945 -0.037038613435 -583.223380681661 -0.138965452716 -583.232800879613 -0.009420197952 -583.246696408945 -0.013895529332 -583.247486493688 -0.000790084743 -583.247573821241 -0.000087327553 -583.247580757346 -0.000006936106 -583.247582510486 -0.000001753139 -583.247564167059 0.000018343427 -583.247564270885 -0.000000103826 -583.247564271601 -0.000000000716 -583.247564317341 -0.000000045740 -583.247564322730 -0.000000005389 -583.247564323062 -0.000000000332 -583.247564323104 -0.000000000041 -583.247564323112 -0.000000000009 -583.247564323 17 5.805114416031e+02 -2.795024532903e+03 9.132654894600e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 939524096 MDV= 878645920 LenX= 878645920 LenY= 878623575 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452402. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.80D-15 1.45D-09 XBig12= 4.11D+02 9.29D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.80D-15 1.45D-09 XBig12= 1.02D+02 2.15D+00. 66 vectors produced by pass 2 Test12= 6.80D-15 1.45D-09 XBig12= 7.20D-01 1.05D-01. 66 vectors produced by pass 3 Test12= 6.80D-15 1.45D-09 XBig12= 3.25D-04 2.05D-03. 54 vectors produced by pass 4 Test12= 6.80D-15 1.45D-09 XBig12= 6.21D-08 3.38D-05. 9 vectors produced by pass 5 Test12= 6.80D-15 1.45D-09 XBig12= 4.35D-12 2.25D-07. 2 vectors produced by pass 6 Test12= 6.80D-15 1.45D-09 XBig12= 9.10D-16 3.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 329 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.487 -0.265 117.263 -0.005 0.000 49.010 348.930 -0.044 262.125 -0.020 -0.004 71.012 (Enter /mnt/data/applications/G09/g09/l716.exe) PT744.800S 2017-06-10T01:54:13.000+02:00 -14.06452 -14.03404 -14.02616 -14.01226 -13.98640 -10.01309 -9.98038 -9.94175 -9.89500 -9.89434 -9.89155 -9.88668 -9.88256 -0.98241 -0.87621 -0.85888 -0.80758 -0.75649 -0.73590 -0.66376 -0.66118 -0.58862 -0.57578 -0.54660 -0.53771 -0.51215 -0.48422 -0.47767 -0.44016 -0.42870 -0.41578 -0.41418 -0.37672 -0.37130 -0.36026 -0.34799 -0.30781 -0.30343 -0.29098 -0.28086 -0.26743 -0.23828 -0.22001 -0.21221 -0.19603 -0.16108 -0.02472 -0.02119 0.00511 0.02655 0.04474 0.06677 0.07140 0.09010 0.10919 0.12050 0.12495 0.14439 0.14800 0.15635 0.17153 0.18490 0.18975 0.20482 0.22304 0.23639 0.25372 0.26243 0.26738 0.27061 0.28923 0.29181 0.29728 0.32140 0.32786 0.34229 0.34423 0.35202 0.35848 0.36990 0.37704 0.38667 0.40468 0.40511 0.41356 0.41521 0.43142 0.43555 0.44572 0.45270 0.46956 0.46995 0.48609 0.48852 0.49693 0.52215 0.52751 0.57194 0.59351 0.59366 0.61576 0.63800 0.64217 0.64575 0.64911 0.66407 0.67371 0.71756 0.75000 0.75916 0.78598 0.82918 0.84309 0.86434 0.90279 0.91323 0.92947 0.96697 0.97355 0.97648 1.01549 1.02331 1.05478 1.07082 1.14055 1.16627 1.21030 1.25914 1.29568 1.36438 1.38641 1.42924 1.46699 1.52461 1.52931 22.29624 22.43698 22.46256 22.56670 22.57514 22.64865 22.69109 22.78727 31.41251 31.45397 31.50660 31.51436 31.55838 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 N N N N N C C C C C C C C H H H H H H H H H -0.417313 -0.427028 -0.203311 -0.102019 -0.617724 0.457149 0.094204 -0.451812 -0.347561 -0.198607 -0.229016 0.219366 -0.265620 0.320135 0.217695 0.304861 0.220454 0.218712 0.223315 0.320429 0.344818 0.318873 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N N N N C C C C C C C C -0.097178 -0.106599 -0.203311 -0.102019 0.045967 0.457149 0.094204 -0.234117 -0.042700 0.021847 -0.010304 0.219366 -0.042305 0.00000 1.94459863e+00 1.47573070e-01 1.23933099e-03 2.10486836e+02 -2.65002046e-01 1.17263108e+02 -4.92079271e-03 2.36406942e-04 4.90097430e+01 -4.0444 0.0001 0.0005 0.0007 4.0359 14.6909 49.9798 71.2591 113.6805 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.9725 71.2542 113.6723 183.5425 193.9030 253.2578 263.0333 310.8866 351.6935 405.3699 412.3948 415.6145 504.5942 518.3506 571.0377 602.0261 614.1780 654.9275 697.5255 715.1612 717.5477 760.2609 780.6099 836.7448 847.6508 903.0572 940.9812 965.0388 982.6586 991.3396 992.8303 1025.9522 1039.9954 1088.1038 1107.6964 1170.1023 1191.8000 1229.8755 1277.2127 1329.8258 1344.4067 1383.3976 1410.7795 1447.0519 1486.6132 1520.8718 1555.6155 1592.0087 1601.8709 1621.0575 1654.4626 3108.9627 3126.0063 3138.2666 3161.0231 3177.3053 3558.2117 3582.9136 3631.3506 3728.5552 5.7077 4.5050 4.9779 1.6990 2.0053 4.8308 4.8263 5.6492 8.1102 1.1252 2.9579 3.5492 2.1885 1.3458 1.3055 6.2134 6.4109 4.4490 1.9730 9.4264 6.5899 1.7031 6.6909 1.2730 5.5969 1.4352 6.4319 1.3428 6.1600 1.2976 1.9105 2.2245 4.3077 1.7473 3.8942 1.0511 1.1174 2.4646 3.4357 1.3930 1.4185 5.7199 4.0225 2.6609 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